N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide

About N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide

N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide (PubChem CID 169186929) has the molecular formula C34H39N9O and a molecular weight of 589.75 g/mol. Its IUPAC name is N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide.

Molecular Properties

Compound Name	N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide
PubChem CID	169186929
Molecular Formula	C34H39N9O
Molecular Weight	589.75 g/mol
Exact Mass	589.33
IUPAC Name	N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide
SMILES	C=CC(=O)Nc1cccc2ccc(-c3cccc(C)c3CNc3nc(NCC4CCNCC4)nc4c(C(C)C)cnn34)nc12
InChI	InChI=1S/C34H39N9O/c1-5-30(44)39-29-11-7-9-24-12-13-28(40-31(24)29)25-10-6-8-22(4)27(25)19-37-34-42-33(36-18-23-14-16-35-17-15-23)41-32-26(21(2)3)20-38-43(32)34/h5-13,20-21,23,35H,1,14-19H2,2-4H3,(H,39,44)(H2,36,37,41,42)
InChIKey	GIRGONAVTXEJKJ-UHFFFAOYSA-N
XLogP	5.92
TPSA	121.16 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide?

The IUPAC name of N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide (CID 169186929) is N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide.

What is the SMILES notation for N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide?

The canonical SMILES for N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide is C=CC(=O)Nc1cccc2ccc(-c3cccc(C)c3CNc3nc(NCC4CCNCC4)nc4c(C(C)C)cnn34)nc12.

What is the InChIKey of N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide?

The InChIKey is GIRGONAVTXEJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O/c1-5-30(44)39-29-11-7-9-24-12-13-28(40-31(24)29)25-10-6-8-22(4)27(25)19-37-34-42-33(36-18-23-14-16-35-17-15-23)41-32-26(21(2)3)20-38-43(32)34/h5-13,20-21,23,35H,1,14-19H2,2-4H3,(H,39,44)(H2,36,37,41,42).

What are the key properties of N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide?

N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide has a molecular weight of 589.75 g/mol, XLogP of 5.92, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]quinolin-8-yl]prop-2-enamide is sourced from PubChem (CID 169186929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).